(1S,9R)-11-(2-{[3-(4-chlorophenyl)-4-oxo-4H-chromen-7-yl]oxy}ethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

• ChemBase ID: 216993
• Molecular Formular: C28H25ClN2O4
• Molecular Mass: 488.9621
• Monoisotopic Mass: 488.15028497
• SMILES: n12c([C@@H]3CN(C[C@H](C2)C3)CCOc2cc3c(c(=O)c(co3)c3ccc(cc3)Cl)cc2)cccc1=O
• Canonical SMILES: Clc1ccc(cc1)c1coc2c(c1=O)ccc(c2)OCCN1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1
• InChI: InChI=1S/C28H25ClN2O4/c29-21-6-4-19(5-7-21)24-17-35-26-13-22(8-9-23(26)28(24)33)34-11-10-30-14-18-12-20(16-30)25-2-1-3-27(32)31(25)15-18/h1-9,13,17-18,20H,10-12,14-16H2
• InChIKey: AWYIGLQVLDWNAP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,9R)-11-(2-{[3-(4-chlorophenyl)-4-oxo-4H-chromen-7-yl]oxy}ethyl)-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one
• IUPAC Traditional name: (1S,9R)-11-(2-{[3-(4-chlorophenyl)-4-oxochromen-7-yl]oxy}ethyl)-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one

Database IDs

• PubChem SID: 164272903
• PubChem CID: 16407139

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.5418749
• LogD (pH = 7.4): 3.2449327
• Log P: 3.7156112
• Molar Refractivity: 137.2622 cm^3
• Polarizability: 51.818604 Å^3
• Polar Surface Area: 59.08 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds